4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C24H26F6N2O2 — CID 4315259

IUPAC4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCCCN)cc1OCC
InChIInChI=1S/C24H26F6N2O2/c1-3-33-19-9-8-14(11-20(19)34-4-2)22-16(7-5-6-10-31)21-17(24(28,29)30)12-15(23(25,26)27)13-18(21)32-22/h8-9,11-13,32H,3-7,10,31H2,1-2H3
InChIKeyZEPIRYDSIRWHIO-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.95
Rot. Bonds9

About 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4315259) has the molecular formula C24H26F6N2O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4315259
Molecular FormulaC24H26F6N2O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCCCN)cc1OCC
InChIInChI=1S/C24H26F6N2O2/c1-3-33-19-9-8-14(11-20(19)34-4-2)22-16(7-5-6-10-31)21-17(24(28,29)30)12-15(23(25,26)27)13-18(21)32-22/h8-9,11-13,32H,3-7,10,31H2,1-2H3
InChIKeyZEPIRYDSIRWHIO-UHFFFAOYSA-N
XLogP6.95
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4315259) is 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is CCOc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCCCN)cc1OCC.
What is the InChIKey of 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ZEPIRYDSIRWHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O2/c1-3-33-19-9-8-14(11-20(19)34-4-2)22-16(7-5-6-10-31)21-17(24(28,29)30)12-15(23(25,26)27)13-18(21)32-22/h8-9,11-13,32H,3-7,10,31H2,1-2H3.
What are the key properties of 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 488.47 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4315259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).